N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H22FN3O2 — CID 134807099

IUPACN-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NC1CC1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C24H22FN3O2/c25-21-6-2-1-5-19(21)17-12-20(24(29)27-18-7-8-18)23-22(13-17)28(10-11-30-23)15-16-4-3-9-26-14-16/h1-6,9,12-14,18H,7-8,10-11,15H2,(H,27,29)
InChIKeyZHZVSFAMMVOKHA-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.18
Rot. Bonds5

About N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134807099) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134807099
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC NameN-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(NC1CC1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1
InChIInChI=1S/C24H22FN3O2/c25-21-6-2-1-5-19(21)17-12-20(24(29)27-18-7-8-18)23-22(13-17)28(10-11-30-23)15-16-4-3-9-26-14-16/h1-6,9,12-14,18H,7-8,10-11,15H2,(H,27,29)
InChIKeyZHZVSFAMMVOKHA-UHFFFAOYSA-N
XLogP4.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 57345719
US10329302, Example 309
CID 118424424
4-oxo-N-((trans)-2-phenylcyclopropyl)-6-(pyridin-4-yl)spiro[chroman-2,4''-piperidine]-1''-carboxamide
CID 44583287
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 60156180
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 60156188
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
2-[(Phenylmethyl)oxy]-N-3-pyridinyl-5-(4-pyridinyl)benzamide
CID 69936458
4-[(3-Fluoropyridin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183270
US10793579, Example 317
CID 118414342
US10329302, Example 336
CID 118424439
2-Methoxy-N-[2-(pyridin-3-YL)-2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]benzamide
CID 16017433

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134807099) is N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(NC1CC1)c1cc(-c2ccccc2F)cc2c1OCCN2Cc1cccnc1.
What is the InChIKey of N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is ZHZVSFAMMVOKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-21-6-2-1-5-19(21)17-12-20(24(29)27-18-7-8-18)23-22(13-17)28(10-11-30-23)15-16-4-3-9-26-14-16/h1-6,9,12-14,18H,7-8,10-11,15H2,(H,27,29).
What are the key properties of N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134807099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).